ProtoShapeES™

ProtoShapeES™ enables the identification of new active molecules based upon the knowledge of an existing lead molecule or molecules. The approach performs shape and electrostatic field similarity matching between a library of molecules and the active conformation of the target ligand. Compounds with similar shapes and electrostatic fields often display similar activities.

ProtoShapeES™ features include:

Computes shape and electrostatic fields for over 2 billion conformers of commercially available compounds and compares with a target molecule;

The approach may be used to rank candidates identified through ProtoScreen™, ProtoBuild™, ProtoClassify™ or pharmacophore searching; and

In silico validation studies show a good overlap between compound activity and similarity metrics.